Compound Detail
CHEMBL211976
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O=C(NCCC1CCNCC1)[C@H]1CCCN1C(=O)[C@@H]1C[C@@H](O)CN1C(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL211976 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFVGSPFDTINYRJ-SXLOSVNLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
622.8
MW (Da)
3.87
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Ki | 5.7 | 5.7 | 2000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Muscarinic acetylcholine receptor M3 | Ki | = | 2.8 | nM | 8.55 | Inhibition of [3H]NMS binding to human cloned M3 receptor expressed in CHO cells | 16970392 |
| Muscarinic acetylcholine receptor M4 | Ki | = | 150.0 | nM | 6.82 | Inhibition of [3H]NMS binding to human cloned M4 receptor expressed in CHO cells | 16970392 |
| Muscarinic acetylcholine receptor M2 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]NMS binding to human cloned M2 receptor expressed in CHO cells | 16970392 |
| Muscarinic acetylcholine receptor M1 | Ki | = | 2000.0 | nM | 5.7 | Inhibition of [3H]NMS binding to human cloned M1 receptor expressed in CHO cells | 16970392 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16970392 | 10.1021/jm051205r | Unchecked | 2 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M3 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M1 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M2 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M4 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M5 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptor M1 and M3 | 1 |
| 16970392 | 10.1021/jm051205r | Muscarinic acetylcholine receptors; M2 & M3 | 1 |
Data from ChEMBL 36 via Core Engine